butafenacil_CONF83_octanol

Title:	butafenacil_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364782
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF83_octanol
Cl	3.206185	-2.928740	0.400518
F	-6.957212	0.279291	0.163232
F	-6.159077	2.102896	-0.678639
F	-6.657779	0.455818	-1.951224
O	2.249283	1.267946	-0.038451
O	4.422047	1.370006	1.480081
O	-2.281613	-0.170327	1.842894
O	-2.245792	-1.466656	-2.491190
O	5.586159	2.368059	-0.148666
O	3.660319	-0.280330	-0.812209
N	-2.253781	-0.782276	-0.330656
N	-4.093541	0.363576	0.580768
C	3.178976	2.341996	-0.275527
C	-0.931125	-1.290698	-0.157097
C	-4.737116	0.222452	-0.623013
C	-2.843975	-0.195068	0.771987
C	2.604569	3.532757	0.484672
C	3.283645	2.652768	-1.758938
C	1.449125	-0.908992	-0.165608
C	0.144656	-0.438588	-0.304790
C	-2.839017	-0.924811	-1.582739
C	-4.172164	-0.385786	-1.676655
C	4.543020	2.007379	0.331515
C	-0.734520	-2.627454	0.139393
C	2.582277	0.031030	-0.378510
C	1.638768	-2.258948	0.139232
C	-4.679256	1.003072	1.762783
C	0.553066	-3.108420	0.293188
C	-6.141621	0.771305	-0.769777
C	5.619872	0.983678	2.183394
C	6.247919	-0.222693	1.567353
C	6.250330	-1.412232	2.154235
H	2.461431	3.312164	1.542305
H	3.275778	4.386985	0.401231
H	1.643021	3.819939	0.057929
H	3.743212	1.851639	-2.335144
H	2.287857	2.841892	-2.161392
H	3.873464	3.555811	-1.910279
H	-0.035806	0.599710	-0.548874
H	-4.681375	-0.492262	-2.620932
H	-1.577627	-3.295517	0.256575
H	-3.885592	1.459033	2.343973
H	-5.358312	1.799008	1.486156
H	-5.196420	0.275282	2.385684
H	0.711017	-4.149579	0.537816
H	5.286377	0.773698	3.198261
H	6.314495	1.825307	2.219512
H	6.720628	-0.098337	0.598895
H	6.718801	-2.269213	1.687262
H	5.786630	-1.577621	3.120096

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.724438
F2	C29	1.333331
F3	C29	1.334820
F4	C29	1.327316
O5	C25	1.325325
O5	C13	1.440180
O6	C30	1.441764
O6	C23	1.319122
O7	C16	1.209837
O8	C21	1.212763
O9	C23	1.203662
O10	C25	1.203002
N11	C16	1.381653
N11	C21	1.389435
N11	C14	1.427597
N12	C16	1.382050
N12	C27	1.466007
N12	C15	1.372295
C13	C18	1.519224
C13	C17	1.525044
C13	C23	1.530060
C14	C24	1.383285
C14	C20	1.380293
C15	C29	1.515062
C15	C22	1.341375
C17	H34	1.089582
C17	H35	1.090485
C17	H33	1.089834
C18	H38	1.089164
C18	H36	1.088588
C18	H37	1.090564
C19	C26	1.396880
C19	C20	1.393661
C19	C25	1.487616
C20	H39	1.081761
C21	C22	1.441058
C22	H40	1.078096
C24	C28	1.383061
C24	H41	1.082067
C26	C28	1.387103
C27	H42	1.084244
C27	H43	1.082199
C27	H44	1.088643
C28	H45	1.081112
C30	H47	1.091854
C30	C31	1.493078
C30	H46	1.088699
C31	C32	1.326439
C31	H48	1.084818
C32	H50	1.084093
C32	H49	1.082564

Solvation input


CPCM Dielectric	-0.04825939Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.81590993	Eh
Nuclear Repulsion	3519.12994375	Eh
Electronic Energy	-5612.94585368	Eh
One Electron Energy	-9875.80534564	Eh
Two Electron Energy	4262.85949195	Eh
Potential Energy	-4180.63631089	Eh
Kinetic Energy	2086.82040096	Eh
Virial Ratio	2.00335223
Dispersion correction	-0.027913800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.72010	-43.79712	-3.07702
y	14.90622	-13.85984	1.04638
z	11.25920	-9.65408	1.60512
μ [Debye]			9.21356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81590993	Eh
Final Single Point Energy	-2093.84382373
CPCM Dielectric	-0.04825939	Eh
Nuclear Repulsion	3519.12994375	Eh
Dispersion correction	-0.027913800	Eh

Report data

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